[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone

C22H23N5O4 — CID 137418213

IUPAC[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CC4=CC4(CO)C3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C22H23N5O4/c1-3-31-19-15-6-7-23-18(15)25-21(26-19)24-16-5-4-13(8-17(16)30-2)20(29)27-10-14-9-22(14,11-27)12-28/h4-9,28H,3,10-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyIHIZHLNERTWMRV-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.48
Rot. Bonds7

About [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone

[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone (PubChem CID 137418213) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone
PubChem CID137418213
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CC4=CC4(CO)C3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C22H23N5O4/c1-3-31-19-15-6-7-23-18(15)25-21(26-19)24-16-5-4-13(8-17(16)30-2)20(29)27-10-14-9-22(14,11-27)12-28/h4-9,28H,3,10-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyIHIZHLNERTWMRV-UHFFFAOYSA-N
XLogP2.48
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone with MolForge

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Related Compounds

[3-methoxy-4-[[4-(2-methoxybutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 145138834
N-[5-chloro-1-(oxetan-3-yl)pyrazol-4-yl]-4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118289013
[4-[(4-ethoxy-5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 140767799
4-ethoxy-N-[2-methoxy-4-(1,1,3-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 175430226
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
3-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-3-methylcyclobutan-1-ol
CID 118288879
4-ethoxy-N-[2-methoxy-4-[2,2,2-trifluoro-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 170197143
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437
[3-methoxy-4-[[4-[(3S)-3-phenyl-1,2-oxazolidin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 155321577
4-ethoxy-N-(2-methoxy-4-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 164806062
4-ethoxy-N-[5-methyl-1-(oxetan-3-ylmethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118289024
N-(cyanomethyl)-4-[2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 170790793

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone?
The IUPAC name of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone (CID 137418213) is [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone.
What is the SMILES notation for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone?
The canonical SMILES for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone is CCOc1nc(Nc2ccc(C(=O)N3CC4=CC4(CO)C3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone?
The InChIKey is IHIZHLNERTWMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-3-31-19-15-6-7-23-18(15)25-21(26-19)24-16-5-4-13(8-17(16)30-2)20(29)27-10-14-9-22(14,11-27)12-28/h4-9,28H,3,10-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone?
[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone has a molecular weight of 421.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[5-(hydroxymethyl)-3-azabicyclo[3.1.0]hex-1(6)-en-3-yl]methanone is sourced from PubChem (CID 137418213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).